9972881
  -OEChem-05102410282D

 50 53  0     1  0  0  0  0  0999 V2000
    7.5057   -1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    2.9149    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8088    0.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0676    1.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5878    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7588    0.6599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0344    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406   -2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719   -3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888    0.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    2.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    2.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -0.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017    0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606    1.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    2.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680    4.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    3.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598   -2.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -2.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -3.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7254   -3.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948   -2.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -4.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434   -4.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -1.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    1.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.9203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9972881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAABgAWAAAAA8QAAABgAAAAABAAAAHgAAAAAADTzhmAYyCIMABACIAiDSCAACAAAgAAAIiAEIAIgIIDqAkRCGIAAmgACIiAeY2eOewAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid cyclobutyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclobutyl (1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>S</I>)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid cyclobutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27NO2/c1-13-6-8-14(9-7-13)17-12-15-10-11-18(21(15)2)19(17)20(22)23-16-4-3-5-16/h6-9,15-19H,3-5,10-12H2,1-2H3/t15-,17+,18+,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LBLVIDUIWXYVNG-AITUJVMLSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
313.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)OC4CCC4)N3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC4CCC4)N3C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  18  8
12  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  24  5
5  25  6
6  11  5
7  12  5

$$$$